2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 367242
• 分子式: C18H22ClFN6O2S
• 平均质量: 440.9226832
• 单一同位素质量: 440.11975087
• SMILES: n1c([nH]nc1C)SCCNC(=O)CC1N(Cc2c(cc(cc2)F)Cl)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C18H22ClFN6O2S/c1-11-23-18(25-24-11)29-7-5-21-16(27)9-15-17(28)22-4-6-26(15)10-12-2-3-13(20)8-14(12)19/h2-3,8,15H,4-7,9-10H2,1H3,(H,21,27)(H,22,28)(H,23,24,25)
• InChIKey: PEMHVCVOBIOEFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.357751
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6731058
• LogD (pH = 7.4): 1.753912
• Log P: 1.799845
• 摩尔折射率: 111.7149 cm^3
• 极化性: 42.147602 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.9
• LOG S: -2.59
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8